USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 201 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 152:sc= -0.0254 (180deg=-0.339) USER MOD Single : A 7 SER OG : rot 170:sc= 0.111 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0937 USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= -0.0997 (180deg=-1.15) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= 1.1 (180deg=0.522) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc=-0.00672 X(o=-0.0067,f=-0.2) USER MOD Single : A 23 HIS : no HD1:sc= -0.335 X(o=-0.34,f=-0.74) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.387 9.983 0.952 1.00 0.00 N ATOM 2 CA SER A 1 -1.851 9.261 -0.197 1.00 0.00 C ATOM 3 C SER A 1 -0.883 8.174 0.257 1.00 0.00 C ATOM 4 O SER A 1 0.050 8.437 1.014 1.00 0.00 O ATOM 5 CB SER A 1 -1.129 10.231 -1.132 1.00 0.00 C ATOM 6 OG SER A 1 -1.051 9.659 -2.431 1.00 0.00 O ATOM 0 H1 SER A 1 -3.044 10.719 0.624 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.892 9.320 1.574 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.607 10.425 1.479 1.00 0.00 H new ATOM 0 HA SER A 1 -2.681 8.794 -0.728 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.662 11.181 -1.172 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.129 10.442 -0.754 1.00 0.00 H new ATOM 0 HG SER A 1 -0.590 10.279 -3.034 1.00 0.00 H new ATOM 12 N CYS A 2 -1.110 6.952 -0.213 1.00 0.00 N ATOM 13 CA CYS A 2 -0.250 5.830 0.150 1.00 0.00 C ATOM 14 C CYS A 2 -0.349 4.721 -0.892 1.00 0.00 C ATOM 15 O CYS A 2 0.445 3.780 -0.887 1.00 0.00 O ATOM 16 CB CYS A 2 -0.656 5.281 1.519 1.00 0.00 C ATOM 17 SG CYS A 2 0.829 4.938 2.497 1.00 0.00 S ATOM 0 H CYS A 2 -1.877 6.713 -0.842 1.00 0.00 H new ATOM 0 HA CYS A 2 0.780 6.185 0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.288 6.001 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.243 4.371 1.398 1.00 0.00 H new ATOM 22 N LYS A 3 -1.327 4.838 -1.782 1.00 0.00 N ATOM 23 CA LYS A 3 -1.522 3.838 -2.824 1.00 0.00 C ATOM 24 C LYS A 3 -0.732 4.204 -4.076 1.00 0.00 C ATOM 25 O LYS A 3 0.141 3.454 -4.513 1.00 0.00 O ATOM 26 CB LYS A 3 -3.009 3.729 -3.170 1.00 0.00 C ATOM 27 CG LYS A 3 -3.199 2.712 -4.299 1.00 0.00 C ATOM 28 CD LYS A 3 -4.644 2.206 -4.301 1.00 0.00 C ATOM 29 CE LYS A 3 -4.800 1.112 -5.358 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.841 1.519 -6.344 1.00 0.00 N ATOM 0 H LYS A 3 -1.993 5.610 -1.803 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.163 2.879 -2.451 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.576 3.422 -2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.394 4.702 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.963 3.172 -5.259 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.511 1.877 -4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.905 1.816 -3.317 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.328 3.028 -4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.850 0.943 -5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.080 0.171 -4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.948 0.775 -7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.747 1.659 -5.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.555 2.407 -6.804 1.00 0.00 H new ATOM 44 N LYS A 4 -1.047 5.360 -4.652 1.00 0.00 N ATOM 45 CA LYS A 4 -0.361 5.811 -5.857 1.00 0.00 C ATOM 46 C LYS A 4 1.035 6.326 -5.521 1.00 0.00 C ATOM 47 O LYS A 4 1.782 6.741 -6.409 1.00 0.00 O ATOM 48 CB LYS A 4 -1.170 6.922 -6.533 1.00 0.00 C ATOM 49 CG LYS A 4 -1.567 6.485 -7.946 1.00 0.00 C ATOM 50 CD LYS A 4 -2.553 5.318 -7.863 1.00 0.00 C ATOM 51 CE LYS A 4 -3.933 5.784 -8.327 1.00 0.00 C ATOM 52 NZ LYS A 4 -3.892 6.081 -9.787 1.00 0.00 N ATOM 0 H LYS A 4 -1.766 5.996 -4.308 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.267 4.964 -6.537 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.062 7.144 -5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.581 7.838 -6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.019 7.319 -8.482 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.682 6.187 -8.508 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.208 4.492 -8.485 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.608 4.946 -6.840 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.677 5.014 -8.122 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.234 6.673 -7.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.836 5.933 -10.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.602 7.069 -9.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.210 5.448 -10.251 1.00 0.00 H new ATOM 66 N GLU A 5 1.378 6.293 -4.237 1.00 0.00 N ATOM 67 CA GLU A 5 2.687 6.755 -3.788 1.00 0.00 C ATOM 68 C GLU A 5 3.535 5.578 -3.319 1.00 0.00 C ATOM 69 O GLU A 5 4.523 5.756 -2.606 1.00 0.00 O ATOM 70 CB GLU A 5 2.522 7.755 -2.641 1.00 0.00 C ATOM 71 CG GLU A 5 2.284 9.156 -3.211 1.00 0.00 C ATOM 72 CD GLU A 5 3.614 9.879 -3.386 1.00 0.00 C ATOM 73 OE1 GLU A 5 4.606 9.206 -3.614 1.00 0.00 O ATOM 74 OE2 GLU A 5 3.623 11.095 -3.290 1.00 0.00 O ATOM 0 H GLU A 5 0.770 5.953 -3.492 1.00 0.00 H new ATOM 0 HA GLU A 5 3.188 7.241 -4.625 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.685 7.462 -2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.413 7.753 -2.013 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.770 9.085 -4.170 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.637 9.724 -2.543 1.00 0.00 H new ATOM 81 N CYS A 6 3.142 4.374 -3.724 1.00 0.00 N ATOM 82 CA CYS A 6 3.873 3.172 -3.338 1.00 0.00 C ATOM 83 C CYS A 6 3.918 2.176 -4.491 1.00 0.00 C ATOM 84 O CYS A 6 4.871 1.408 -4.624 1.00 0.00 O ATOM 85 CB CYS A 6 3.203 2.524 -2.126 1.00 0.00 C ATOM 86 SG CYS A 6 4.183 1.100 -1.580 1.00 0.00 S ATOM 0 H CYS A 6 2.328 4.205 -4.315 1.00 0.00 H new ATOM 0 HA CYS A 6 4.894 3.456 -3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.113 3.249 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.193 2.206 -2.383 1.00 0.00 H new ATOM 91 N SER A 7 2.881 2.191 -5.323 1.00 0.00 N ATOM 92 CA SER A 7 2.815 1.282 -6.462 1.00 0.00 C ATOM 93 C SER A 7 4.174 1.181 -7.148 1.00 0.00 C ATOM 94 O SER A 7 4.881 2.178 -7.292 1.00 0.00 O ATOM 95 CB SER A 7 1.770 1.772 -7.463 1.00 0.00 C ATOM 96 OG SER A 7 1.298 3.052 -7.060 1.00 0.00 O ATOM 0 H SER A 7 2.081 2.817 -5.231 1.00 0.00 H new ATOM 0 HA SER A 7 2.532 0.295 -6.097 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.204 1.829 -8.461 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.941 1.066 -7.516 1.00 0.00 H new ATOM 0 HG SER A 7 0.753 3.440 -7.776 1.00 0.00 H new ATOM 102 N GLY A 8 4.532 -0.029 -7.567 1.00 0.00 N ATOM 103 CA GLY A 8 5.809 -0.250 -8.236 1.00 0.00 C ATOM 104 C GLY A 8 5.637 -1.144 -9.460 1.00 0.00 C ATOM 105 O GLY A 8 4.906 -0.806 -10.391 1.00 0.00 O ATOM 0 H GLY A 8 3.960 -0.866 -7.456 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.236 0.707 -8.537 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.513 -0.709 -7.542 1.00 0.00 H new ATOM 109 N SER A 9 6.316 -2.287 -9.449 1.00 0.00 N ATOM 110 CA SER A 9 6.233 -3.223 -10.564 1.00 0.00 C ATOM 111 C SER A 9 5.003 -4.115 -10.426 1.00 0.00 C ATOM 112 O SER A 9 5.080 -5.213 -9.876 1.00 0.00 O ATOM 113 CB SER A 9 7.490 -4.089 -10.614 1.00 0.00 C ATOM 114 OG SER A 9 7.447 -4.916 -11.769 1.00 0.00 O ATOM 0 H SER A 9 6.925 -2.585 -8.687 1.00 0.00 H new ATOM 0 HA SER A 9 6.150 -2.650 -11.488 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.379 -3.458 -10.637 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.558 -4.703 -9.716 1.00 0.00 H new ATOM 0 HG SER A 9 8.254 -5.472 -11.804 1.00 0.00 H new ATOM 120 N ARG A 10 3.872 -3.636 -10.931 1.00 0.00 N ATOM 121 CA ARG A 10 2.632 -4.399 -10.861 1.00 0.00 C ATOM 122 C ARG A 10 2.359 -4.849 -9.430 1.00 0.00 C ATOM 123 O ARG A 10 1.634 -5.818 -9.202 1.00 0.00 O ATOM 124 CB ARG A 10 2.719 -5.624 -11.774 1.00 0.00 C ATOM 125 CG ARG A 10 3.375 -5.231 -13.100 1.00 0.00 C ATOM 126 CD ARG A 10 2.571 -4.106 -13.752 1.00 0.00 C ATOM 127 NE ARG A 10 3.053 -2.808 -13.296 1.00 0.00 N ATOM 128 CZ ARG A 10 2.533 -1.678 -13.764 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.574 -1.719 -14.648 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.981 -0.528 -13.341 1.00 0.00 N ATOM 0 H ARG A 10 3.788 -2.729 -11.390 1.00 0.00 H new ATOM 0 HA ARG A 10 1.815 -3.757 -11.191 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.297 -6.411 -11.290 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.722 -6.027 -11.955 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.401 -4.907 -12.928 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.420 -6.093 -13.765 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.655 -4.172 -14.837 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.515 -4.216 -13.507 1.00 0.00 H new ATOM 0 HE ARG A 10 3.803 -2.766 -12.606 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.224 -2.618 -14.979 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.174 -0.852 -15.008 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.731 -0.496 -12.650 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.581 0.339 -13.701 1.00 0.00 H new ATOM 144 N ARG A 11 2.945 -4.140 -8.471 1.00 0.00 N ATOM 145 CA ARG A 11 2.761 -4.473 -7.062 1.00 0.00 C ATOM 146 C ARG A 11 2.440 -3.221 -6.253 1.00 0.00 C ATOM 147 O ARG A 11 2.781 -2.108 -6.652 1.00 0.00 O ATOM 148 CB ARG A 11 4.027 -5.132 -6.508 1.00 0.00 C ATOM 149 CG ARG A 11 3.688 -5.907 -5.233 1.00 0.00 C ATOM 150 CD ARG A 11 4.937 -6.625 -4.725 1.00 0.00 C ATOM 151 NE ARG A 11 5.190 -7.821 -5.521 1.00 0.00 N ATOM 152 CZ ARG A 11 6.083 -8.727 -5.136 1.00 0.00 C ATOM 153 NH1 ARG A 11 6.752 -8.554 -4.029 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.290 -9.789 -5.865 1.00 0.00 N ATOM 0 H ARG A 11 3.548 -3.335 -8.642 1.00 0.00 H new ATOM 0 HA ARG A 11 1.926 -5.169 -6.980 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.454 -5.805 -7.252 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.780 -4.373 -6.295 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.312 -5.226 -4.470 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.897 -6.629 -5.433 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.796 -5.956 -4.777 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.808 -6.897 -3.677 1.00 0.00 H new ATOM 0 HE ARG A 11 4.673 -7.964 -6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.590 -7.724 -3.459 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.437 -9.249 -3.733 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.767 -9.924 -6.730 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.975 -10.485 -5.570 1.00 0.00 H new ATOM 168 N THR A 12 1.781 -3.413 -5.116 1.00 0.00 N ATOM 169 CA THR A 12 1.417 -2.292 -4.258 1.00 0.00 C ATOM 170 C THR A 12 1.243 -2.755 -2.814 1.00 0.00 C ATOM 171 O THR A 12 1.446 -1.985 -1.876 1.00 0.00 O ATOM 172 CB THR A 12 0.114 -1.658 -4.753 1.00 0.00 C ATOM 173 OG1 THR A 12 0.334 -1.058 -6.024 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.346 -0.592 -3.760 1.00 0.00 C ATOM 0 H THR A 12 1.490 -4.327 -4.769 1.00 0.00 H new ATOM 0 HA THR A 12 2.219 -1.554 -4.296 1.00 0.00 H new ATOM 0 HB THR A 12 -0.654 -2.427 -4.840 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.499 -0.653 -6.343 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.273 -0.142 -4.113 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.514 -1.051 -2.786 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.421 0.178 -3.672 1.00 0.00 H new ATOM 182 N LYS A 13 0.863 -4.018 -2.644 1.00 0.00 N ATOM 183 CA LYS A 13 0.662 -4.575 -1.310 1.00 0.00 C ATOM 184 C LYS A 13 1.999 -4.777 -0.607 1.00 0.00 C ATOM 185 O LYS A 13 2.055 -5.286 0.513 1.00 0.00 O ATOM 186 CB LYS A 13 -0.076 -5.909 -1.407 1.00 0.00 C ATOM 187 CG LYS A 13 -1.407 -5.702 -2.134 1.00 0.00 C ATOM 188 CD LYS A 13 -2.031 -7.061 -2.456 1.00 0.00 C ATOM 189 CE LYS A 13 -3.555 -6.936 -2.461 1.00 0.00 C ATOM 190 NZ LYS A 13 -3.946 -5.642 -3.087 1.00 0.00 N ATOM 0 H LYS A 13 0.689 -4.671 -3.408 1.00 0.00 H new ATOM 0 HA LYS A 13 0.064 -3.873 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.534 -6.637 -1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.252 -6.313 -0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.085 -5.117 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.248 -5.137 -3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.681 -7.412 -3.427 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.719 -7.800 -1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.997 -7.767 -3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.938 -6.990 -1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.887 -5.736 -3.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.971 -4.898 -2.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.253 -5.387 -3.819 1.00 0.00 H new ATOM 204 N LYS A 14 3.074 -4.377 -1.276 1.00 0.00 N ATOM 205 CA LYS A 14 4.412 -4.517 -0.711 1.00 0.00 C ATOM 206 C LYS A 14 4.595 -3.580 0.480 1.00 0.00 C ATOM 207 O LYS A 14 5.221 -3.943 1.476 1.00 0.00 O ATOM 208 CB LYS A 14 5.471 -4.202 -1.776 1.00 0.00 C ATOM 209 CG LYS A 14 5.145 -2.868 -2.454 1.00 0.00 C ATOM 210 CD LYS A 14 6.186 -2.572 -3.532 1.00 0.00 C ATOM 211 CE LYS A 14 5.815 -1.274 -4.251 1.00 0.00 C ATOM 212 NZ LYS A 14 6.855 -0.242 -3.981 1.00 0.00 N ATOM 0 H LYS A 14 3.047 -3.956 -2.205 1.00 0.00 H new ATOM 0 HA LYS A 14 4.532 -5.546 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.459 -4.155 -1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.502 -5.000 -2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.150 -2.907 -2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.134 -2.066 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.175 -2.483 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.232 -3.395 -4.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.732 -1.451 -5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.841 -0.922 -3.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.479 0.699 -4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.119 -0.270 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.694 -0.434 -4.565 1.00 0.00 H new ATOM 226 N CYS A 15 4.046 -2.373 0.364 1.00 0.00 N ATOM 227 CA CYS A 15 4.154 -1.381 1.429 1.00 0.00 C ATOM 228 C CYS A 15 2.778 -0.824 1.782 1.00 0.00 C ATOM 229 O CYS A 15 2.539 -0.402 2.912 1.00 0.00 O ATOM 230 CB CYS A 15 5.070 -0.238 0.986 1.00 0.00 C ATOM 231 SG CYS A 15 4.066 1.165 0.435 1.00 0.00 S ATOM 0 H CYS A 15 3.524 -2.060 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 15 4.576 -1.864 2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.715 0.065 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.721 -0.572 0.178 1.00 0.00 H new ATOM 236 N MET A 16 1.877 -0.822 0.808 1.00 0.00 N ATOM 237 CA MET A 16 0.530 -0.311 1.035 1.00 0.00 C ATOM 238 C MET A 16 -0.094 -0.975 2.257 1.00 0.00 C ATOM 239 O MET A 16 -0.707 -0.312 3.091 1.00 0.00 O ATOM 240 CB MET A 16 -0.342 -0.573 -0.193 1.00 0.00 C ATOM 241 CG MET A 16 -1.753 -0.032 0.049 1.00 0.00 C ATOM 242 SD MET A 16 -2.415 0.632 -1.499 1.00 0.00 S ATOM 243 CE MET A 16 -3.692 -0.624 -1.757 1.00 0.00 C ATOM 0 H MET A 16 2.051 -1.164 -0.137 1.00 0.00 H new ATOM 0 HA MET A 16 0.593 0.763 1.211 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.095 -0.095 -1.070 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.383 -1.642 -0.400 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.400 -0.826 0.423 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.730 0.747 0.811 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.236 -0.406 -2.676 1.00 0.00 H new ATOM 0 HE2 MET A 16 -3.226 -1.606 -1.835 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.385 -0.617 -0.915 1.00 0.00 H new ATOM 253 N GLN A 17 0.069 -2.290 2.359 1.00 0.00 N ATOM 254 CA GLN A 17 -0.484 -3.031 3.486 1.00 0.00 C ATOM 255 C GLN A 17 -0.006 -2.439 4.807 1.00 0.00 C ATOM 256 O GLN A 17 -0.812 -2.015 5.638 1.00 0.00 O ATOM 257 CB GLN A 17 -0.064 -4.500 3.401 1.00 0.00 C ATOM 258 CG GLN A 17 -1.024 -5.257 2.480 1.00 0.00 C ATOM 259 CD GLN A 17 -2.159 -5.861 3.298 1.00 0.00 C ATOM 260 OE1 GLN A 17 -2.043 -6.984 3.789 1.00 0.00 O ATOM 261 NE2 GLN A 17 -3.258 -5.180 3.475 1.00 0.00 N ATOM 0 H GLN A 17 0.575 -2.860 1.681 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.571 -2.960 3.443 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.955 -4.576 3.022 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.069 -4.948 4.395 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.427 -4.581 1.726 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.488 -6.044 1.949 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.353 -4.250 3.068 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.022 -5.578 4.021 1.00 0.00 H new ATOM 270 N LYS A 18 1.309 -2.413 4.996 1.00 0.00 N ATOM 271 CA LYS A 18 1.884 -1.872 6.222 1.00 0.00 C ATOM 272 C LYS A 18 1.414 -0.438 6.445 1.00 0.00 C ATOM 273 O LYS A 18 1.252 0.002 7.583 1.00 0.00 O ATOM 274 CB LYS A 18 3.412 -1.904 6.141 1.00 0.00 C ATOM 275 CG LYS A 18 3.923 -3.262 6.627 1.00 0.00 C ATOM 276 CD LYS A 18 3.323 -4.375 5.763 1.00 0.00 C ATOM 277 CE LYS A 18 3.982 -5.708 6.118 1.00 0.00 C ATOM 278 NZ LYS A 18 3.326 -6.805 5.352 1.00 0.00 N ATOM 0 H LYS A 18 1.992 -2.757 4.321 1.00 0.00 H new ATOM 0 HA LYS A 18 1.552 -2.486 7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.736 -1.728 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.835 -1.105 6.750 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.011 -3.293 6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.651 -3.412 7.672 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.247 -4.435 5.924 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.475 -4.152 4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.046 -5.673 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.896 -5.895 7.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.774 -7.712 5.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.316 -6.842 5.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.430 -6.627 4.333 1.00 0.00 H new ATOM 292 N CYS A 19 1.197 0.287 5.353 1.00 0.00 N ATOM 293 CA CYS A 19 0.746 1.671 5.444 1.00 0.00 C ATOM 294 C CYS A 19 -0.729 1.730 5.825 1.00 0.00 C ATOM 295 O CYS A 19 -1.154 2.614 6.569 1.00 0.00 O ATOM 296 CB CYS A 19 0.957 2.380 4.105 1.00 0.00 C ATOM 297 SG CYS A 19 0.133 3.991 4.139 1.00 0.00 S ATOM 0 H CYS A 19 1.325 -0.057 4.401 1.00 0.00 H new ATOM 0 HA CYS A 19 1.330 2.172 6.216 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.022 2.508 3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.558 1.772 3.293 1.00 0.00 H new ATOM 302 N ASN A 20 -1.505 0.783 5.310 1.00 0.00 N ATOM 303 CA ASN A 20 -2.933 0.736 5.603 1.00 0.00 C ATOM 304 C ASN A 20 -3.165 0.552 7.099 1.00 0.00 C ATOM 305 O ASN A 20 -4.095 1.124 7.667 1.00 0.00 O ATOM 306 CB ASN A 20 -3.590 -0.414 4.837 1.00 0.00 C ATOM 307 CG ASN A 20 -4.848 0.081 4.131 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.640 0.818 4.718 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.081 -0.283 2.900 1.00 0.00 N ATOM 0 H ASN A 20 -1.173 0.043 4.692 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.380 1.680 5.289 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.891 -0.822 4.108 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.842 -1.222 5.524 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.921 0.043 2.422 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.423 -0.894 2.416 1.00 0.00 H new ATOM 316 N ARG A 21 -2.314 -0.249 7.730 1.00 0.00 N ATOM 317 CA ARG A 21 -2.435 -0.501 9.161 1.00 0.00 C ATOM 318 C ARG A 21 -1.931 0.695 9.961 1.00 0.00 C ATOM 319 O ARG A 21 -2.530 1.079 10.965 1.00 0.00 O ATOM 320 CB ARG A 21 -1.634 -1.748 9.542 1.00 0.00 C ATOM 321 CG ARG A 21 -2.557 -2.968 9.552 1.00 0.00 C ATOM 322 CD ARG A 21 -1.716 -4.245 9.544 1.00 0.00 C ATOM 323 NE ARG A 21 -1.585 -4.754 8.183 1.00 0.00 N ATOM 324 CZ ARG A 21 -1.282 -6.027 7.952 1.00 0.00 C ATOM 325 NH1 ARG A 21 -1.097 -6.845 8.952 1.00 0.00 N ATOM 326 NH2 ARG A 21 -1.169 -6.458 6.726 1.00 0.00 N ATOM 0 H ARG A 21 -1.538 -0.732 7.277 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.488 -0.661 9.394 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.821 -1.901 8.833 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.180 -1.615 10.524 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.196 -2.946 10.435 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.214 -2.947 8.682 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.729 -4.042 9.961 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.181 -4.999 10.179 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.728 -4.122 7.395 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.185 -6.507 9.910 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.864 -7.822 8.775 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.313 -5.818 5.945 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.936 -7.435 6.548 1.00 0.00 H new ATOM 340 N GLU A 22 -0.826 1.280 9.509 1.00 0.00 N ATOM 341 CA GLU A 22 -0.249 2.432 10.190 1.00 0.00 C ATOM 342 C GLU A 22 -1.149 3.654 10.036 1.00 0.00 C ATOM 343 O GLU A 22 -1.367 4.401 10.990 1.00 0.00 O ATOM 344 CB GLU A 22 1.134 2.740 9.615 1.00 0.00 C ATOM 345 CG GLU A 22 2.202 2.004 10.425 1.00 0.00 C ATOM 346 CD GLU A 22 3.472 1.846 9.596 1.00 0.00 C ATOM 347 OE1 GLU A 22 3.989 2.854 9.145 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.906 0.720 9.423 1.00 0.00 O ATOM 0 H GLU A 22 -0.316 0.977 8.679 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.158 2.194 11.250 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.181 2.434 8.570 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.319 3.814 9.641 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.421 2.556 11.339 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.831 1.024 10.726 1.00 0.00 H new ATOM 355 N HIS A 23 -1.668 3.850 8.830 1.00 0.00 N ATOM 356 CA HIS A 23 -2.543 4.985 8.562 1.00 0.00 C ATOM 357 C HIS A 23 -3.866 4.831 9.305 1.00 0.00 C ATOM 358 O HIS A 23 -4.727 5.709 9.249 1.00 0.00 O ATOM 359 CB HIS A 23 -2.808 5.098 7.058 1.00 0.00 C ATOM 360 CG HIS A 23 -3.477 6.413 6.764 1.00 0.00 C ATOM 361 ND1 HIS A 23 -3.214 7.557 7.502 1.00 0.00 N ATOM 362 CD2 HIS A 23 -4.398 6.782 5.815 1.00 0.00 C ATOM 363 CE1 HIS A 23 -3.965 8.550 6.991 1.00 0.00 C ATOM 364 NE2 HIS A 23 -4.705 8.131 5.961 1.00 0.00 N ATOM 0 H HIS A 23 -1.500 3.243 8.028 1.00 0.00 H new ATOM 0 HA HIS A 23 -2.048 5.891 8.912 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.871 5.023 6.506 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.440 4.274 6.726 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.820 6.125 5.069 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.969 9.562 7.368 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.356 8.682 5.401 1.00 0.00 H new ATOM 373 N GLY A 24 -4.019 3.710 10.003 1.00 0.00 N ATOM 374 CA GLY A 24 -5.242 3.453 10.756 1.00 0.00 C ATOM 375 C GLY A 24 -5.209 4.166 12.102 1.00 0.00 C ATOM 376 O GLY A 24 -5.992 3.855 13.000 1.00 0.00 O ATOM 0 H GLY A 24 -3.318 2.971 10.063 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.105 3.790 10.182 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.361 2.381 10.910 1.00 0.00 H new ATOM 380 N HIS A 25 -4.296 5.123 12.236 1.00 0.00 N ATOM 381 CA HIS A 25 -4.169 5.876 13.479 1.00 0.00 C ATOM 382 C HIS A 25 -5.409 6.731 13.719 1.00 0.00 C ATOM 383 O HIS A 25 -6.084 6.581 14.737 1.00 0.00 O ATOM 384 CB HIS A 25 -2.932 6.774 13.422 1.00 0.00 C ATOM 385 CG HIS A 25 -1.965 6.367 14.500 1.00 0.00 C ATOM 386 ND1 HIS A 25 -0.847 5.593 14.236 1.00 0.00 N ATOM 387 CD2 HIS A 25 -1.937 6.619 15.849 1.00 0.00 C ATOM 388 CE1 HIS A 25 -0.197 5.407 15.400 1.00 0.00 C ATOM 389 NE2 HIS A 25 -0.819 6.012 16.415 1.00 0.00 N ATOM 0 H HIS A 25 -3.638 5.394 11.505 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.066 5.167 14.301 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.457 6.695 12.444 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.221 7.817 13.553 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -2.670 7.200 16.389 1.00 0.00 H new ATOM 0 HE1 HIS A 25 0.716 4.838 15.501 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -0.536 6.026 17.395 1.00 0.00 H new HETATM 398 N NH2 A 26 -5.752 7.625 12.833 1.00 0.00 N TER 401 NH2 A 26